provided by
provided by FIZ Karlsruhe

ICSD News

December 2018

ICSD now contains 203,830 crystal structures

December 2018

ICSD web version 4.1.0 released

June 2018

ICSD now contains 199,466 crystal structures

Featured article

Analysis of spinel compounds in ICSD

ICSD enables scientists to search for text in titles in combination with chemical compound information, e.g., compound classes which cannot be described through specific compound information such as the molecular formula. An interesting example for such a compound class is provided by the spinel compounds.

This website uses cookies. Matomo is used for the usage analysis. By continuing to use the website, you agree to this. If you object to the usage analysis or would like to learn more about cookies, please click on the privacy policy. Close

Description of theoretical structures

ICSD is already extensively used in data mining and in computational chemistry. The traditional approach in materials research of first synthesizing new compounds and then checking their properties is rather time-consuming and quite expensive. One can already observe a strong tendency to shift materials research from the traditional synthesis-oriented approach to a more theory-oriented approach. Especially crystal structure predictions become more and more reliable. Therefore FIZ Karlsruhe has already started a collaboration to include theoretically calculated structures that are usually not experimentally determined into the ICSD. This allows for comparing calculated structures either with each other or directly with experimental data.
The major problem of theoretical structures is that a huge amount of calculations exists in a broad variety of quality. Therefore we developed a set of selection criteria to be able to provide only those structures which are interesting to use and analyze in a second step.
We have three major criteria for the selection:

  1. the structure should be published in a peer-reviewed journal
  2. the structures have a low E(tot) (close to the equilibrium structure)
  3. we choose the method which delivers data that are closest to comparable experimental results


Theoretical crystal structures are clearly separated from experimental structures in the ICSD so that you can choose to search only experimental structures, only theoretical structures, or both experimental and theoretical structures. Furthermore we have categorized all theoretical structures by the following 13 methods used for the theoretical calculation:

Short name

Full name

ABIN

Ab initio optimization

SEMP

Empirical and semi-empirical potential

GEOM

Geometric modeling

MC

Monte Carlo Simulation

MD

Molecular Dynamics

PW

Plane waves method

APW

FP(L) Augmented plane-wave method (+lo)

PAW

Projector augmented wave method

LCAO

Linear combination of atomic orbitals method

LMTO

(FP) Linear muffin-tin orbital (ASA)

HF

Hartree-Fock method

DFT

Density functional theory

HYB

Hybrid functionals

In addition to these 13 theoretical methods, we provide further information about the comparison between the theoretical structure and experimental structures.

Short name

Full name

PRD

Predicted (non-existing) crystal structure
(can be an excellent tool for synthesis planning)

OPT

Optimized existing crystal structure
(can be an excellent tool for properties searches or nano-structure searches in combination with the new keywords)

CMB

Combination of theoretical and experimental structure

Additionally, each theoretical crystal structure entry is complemented with the following information:

  • Code, with search algorithm (if present)
  • Method/Functional
  • Basis set information
  • Details of calculation (Cutoff energy, K-point mash, etc).
  • Standard comments: E(tot) ranking is missing in the paper. Additional structures are published in the manuscript.